Mrv1718012301821022D          

 26 28  0  0  0  0            999 V2000
    0.3572    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00562

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(C=C1Cl)N=C(CSCC1=CC=CC=C1)NS2(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
NDTSRXAMMQDVSW-UHFFFAOYSA-N

> <FORMULA>
C15H14ClN3O4S3

> <MOLECULAR_WEIGHT>
431.937

> <EXACT_MASS>
430.983495728

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49783414284122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8407870076666661

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.914922423405553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.183147481465138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.733230877691674

> <JCHEM_POLAR_SURFACE_AREA>
118.69

> <JCHEM_REFRACTIVITY>
104.14070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(benzylsulfanyl)methyl]-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00562

> <SECONDARY_ACCESSION_NUMBERS>
APRD00728

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzthiazide

> <SYNONYMS>
3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide; 3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide; 3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide; 6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide; 6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide; Benzothiazide; Benzotiazida; Benzthiazid; Benzthiazide; Benzthiazidum; Benztiazide

> <INTERNATIONAL_BRANDS>
Aquatag; Dihydrex; Diucen; Edemax; Exna; Foven

$$$$